methyl 4-{5-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-1,2,4-oxadiazol-3-yl}benzoate

• ChemBase ID: 421562
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: n1c(noc1CN1[C@@H]2C[C@@H](C1)CC2)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C17H19N3O3/c1-22-17(21)13-5-3-12(4-6-13)16-18-15(23-19-16)10-20-9-11-2-7-14(20)8-11/h3-6,11,14H,2,7-10H2,1H3/t11-,14-/m0/s1
• InChIKey: MZAQVLSVFYIVFH-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{5-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-1,2,4-oxadiazol-3-yl}benzoate
• IUPAC Traditional name: methyl 4-{5-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-1,2,4-oxadiazol-3-yl}benzoate
• Synonyms: methyl 4-{5-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylmethyl]-1,2,4-oxadiazol-3-yl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.72422963
• LogD (pH = 7.4): 2.4766562
• Log P: 3.0718162
• Molar Refractivity: 96.5324 cm^3
• Polarizability: 33.103752 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.35
• LOG S: -2.48
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4